trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate

C41H27N8Na3O14S2 — CID 146159588

IUPACtrisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate
SMILESCOc1cc(-c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])ccc34)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2c(/N=N/c3c(C(=O)[O-])cccc3[N+](=O)[O-])c(N)ccc2c1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C41H30N8O14S2.3Na/c1-62-33-17-20(6-13-29(33)43-47-38-24-10-9-23(64(56,57)58)16-22(24)8-15-32(38)50)21-7-14-30(34(18-21)63-2)44-48-39-35(65(59,60)61)19-27-25(40(39)51)11-12-28(42)36(27)45-46-37-26(41(52)53)4-3-5-31(37)49(54)55;;;/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b46-45+,47-43+,48-44+;;;
InChIKeyRUMWSJOSHNHLBE-QXSKWZNLSA-K
MW988.81 g/mol
LogP-0.99
Rot. Bonds13

About trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate

trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate (PubChem CID 146159588) has the molecular formula C41H27N8Na3O14S2 and a molecular weight of 988.81 g/mol. Its IUPAC name is trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate.

Molecular Properties

Compound Nametrisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate
PubChem CID146159588
Molecular FormulaC41H27N8Na3O14S2
Molecular Weight988.81 g/mol
Exact Mass988.08
IUPAC Nametrisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate
SMILESCOc1cc(-c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])ccc34)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2c(/N=N/c3c(C(=O)[O-])cccc3[N+](=O)[O-])c(N)ccc2c1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C41H30N8O14S2.3Na/c1-62-33-17-20(6-13-29(33)43-47-38-24-10-9-23(64(56,57)58)16-22(24)8-15-32(38)50)21-7-14-30(34(18-21)63-2)44-48-39-35(65(59,60)61)19-27-25(40(39)51)11-12-28(42)36(27)45-46-37-26(41(52)53)4-3-5-31(37)49(54)55;;;/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b46-45+,47-43+,48-44+;;;
InChIKeyRUMWSJOSHNHLBE-QXSKWZNLSA-K
XLogP-0.99
TPSA356.77 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.81
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;5-[[2-amino-6-[[4-[4-[[6-amino-5-[(5-carboxylato-4H-1,2,4-triazol-3-yl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonatonaphthalen-1-yl]diazenyl]-4H-1,2,4-triazole-3-carboxylate
CID 165363108
disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
CID 164511920
disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
CID 165363118
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
tetrasodium;3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
CID 20174
tetrasodium;5-amino-1-[[4-[4-[(5-amino-4-hydroxy-2,7-disulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 175920514
disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
CID 135854074
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate?
The IUPAC name of trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate (CID 146159588) is trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate.
What is the SMILES notation for trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate?
The canonical SMILES for trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate is COc1cc(-c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])ccc34)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2c(/N=N/c3c(C(=O)[O-])cccc3[N+](=O)[O-])c(N)ccc2c1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate?
The InChIKey is RUMWSJOSHNHLBE-QXSKWZNLSA-K. The full InChI is InChI=1S/C41H30N8O14S2.3Na/c1-62-33-17-20(6-13-29(33)43-47-38-24-10-9-23(64(56,57)58)16-22(24)8-15-32(38)50)21-7-14-30(34(18-21)63-2)44-48-39-35(65(59,60)61)19-27-25(40(39)51)11-12-28(42)36(27)45-46-37-26(41(52)53)4-3-5-31(37)49(54)55;;;/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b46-45+,47-43+,48-44+;;;.
What are the key properties of trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate?
trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate has a molecular weight of 988.81 g/mol, XLogP of -0.99, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-3-nitrobenzoate is sourced from PubChem (CID 146159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).